2-[[2-[5-[[4-[dihydroxy(methyl)-λ4-sulfanyl]-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-phenylmethoxy]acetaldehyde

C27H23F2N3O5S — CID 167504483

About 2-[[2-[5-[[4-[dihydroxy(methyl)-λ4-sulfanyl]-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-phenylmethoxy]acetaldehyde

2-[[2-[5-[[4-[dihydroxy(methyl)-λ4-sulfanyl]-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-phenylmethoxy]acetaldehyde (PubChem CID 167504483) has the molecular formula C27H23F2N3O5S and a molecular weight of 539.56 g/mol. Its IUPAC name is 2-[[2-[5-[[4-[dihydroxy(methyl)-λ4-sulfanyl]-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-phenylmethoxy]acetaldehyde.

Molecular Properties

• Compound Name: 2-[[2-[5-[[4-[dihydroxy(methyl)-λ4-sulfanyl]-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-phenylmethoxy]acetaldehyde
• PubChem CID: 167504483
• Molecular Formula: C27H23F2N3O5S
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.13
• IUPAC Name: 2-[[2-[5-[[4-[dihydroxy(methyl)-λ4-sulfanyl]-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-phenylmethoxy]acetaldehyde
• SMILES: CS(O)(O)c1c(Oc2ccc(F)c(-c3ncc(C(OCC=O)c4ccccc4)[nH]3)c2)c(F)cc2[nH]ccc12
• InChI: InChI=1S/C27H23F2N3O5S/c1-38(34,35)26-18-9-10-30-22(18)14-21(29)25(26)37-17-7-8-20(28)19(13-17)27-31-15-23(32-27)24(36-12-11-33)16-5-3-2-4-6-16/h2-11,13-15,24,30,34-35H,12H2,1H3,(H,31,32)
• InChIKey: XMWXLKKVWNWTAX-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 120.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-[[4-[dihydroxy(methyl)-λ4-sulfanyl]-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-phenylmethoxy]acetaldehyde?

The IUPAC name of 2-[[2-[5-[[4-[dihydroxy(methyl)-λ4-sulfanyl]-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-phenylmethoxy]acetaldehyde (CID 167504483) is 2-[[2-[5-[[4-[dihydroxy(methyl)-λ4-sulfanyl]-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-phenylmethoxy]acetaldehyde.

What is the SMILES notation for 2-[[2-[5-[[4-[dihydroxy(methyl)-λ4-sulfanyl]-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-phenylmethoxy]acetaldehyde?

The canonical SMILES for 2-[[2-[5-[[4-[dihydroxy(methyl)-λ4-sulfanyl]-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-phenylmethoxy]acetaldehyde is CS(O)(O)c1c(Oc2ccc(F)c(-c3ncc(C(OCC=O)c4ccccc4)[nH]3)c2)c(F)cc2[nH]ccc12.

What is the InChIKey of 2-[[2-[5-[[4-[dihydroxy(methyl)-λ4-sulfanyl]-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-phenylmethoxy]acetaldehyde?

The InChIKey is XMWXLKKVWNWTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O5S/c1-38(34,35)26-18-9-10-30-22(18)14-21(29)25(26)37-17-7-8-20(28)19(13-17)27-31-15-23(32-27)24(36-12-11-33)16-5-3-2-4-6-16/h2-11,13-15,24,30,34-35H,12H2,1H3,(H,31,32).

What are the key properties of 2-[[2-[5-[[4-[dihydroxy(methyl)-λ4-sulfanyl]-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-phenylmethoxy]acetaldehyde?

2-[[2-[5-[[4-[dihydroxy(methyl)-λ4-sulfanyl]-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-phenylmethoxy]acetaldehyde has a molecular weight of 539.56 g/mol, XLogP of 6.67, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-[[4-[dihydroxy(methyl)-λ4-sulfanyl]-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-phenylmethoxy]acetaldehyde is sourced from PubChem (CID 167504483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).